About 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile
5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile (PubChem CID 163650747) has the molecular formula C60H48N4O2
and a molecular weight of 857.07 g/mol. Its IUPAC name is 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile.
Molecular Properties
| Compound Name | 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile |
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| PubChem CID | 163650747 |
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| Molecular Formula | C60H48N4O2 |
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| Molecular Weight | 857.07 g/mol |
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| Exact Mass | 856.38 |
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| IUPAC Name | 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile |
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| SMILES | CCCCCc1ccc2c3ccccc3n(-c3cc(-c4cccc5c4C(=O)N(c4ccccc4-c4ccccc4)C5=O)c(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)cc3C#N)c2c1 |
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| InChI | InChI=1S/C60H48N4O2/c1-5-6-8-18-38-29-31-45-43-22-12-15-27-51(43)62(54(45)33-38)53-36-49(55(34-40(53)37-61)63-52-28-16-13-23-44(52)46-32-30-41(35-56(46)63)60(2,3)4)47-24-17-25-48-57(47)59(66)64(58(48)65)50-26-14-11-21-42(50)39-19-9-7-10-20-39/h7,9-17,19-36H,5-6,8,18H2,1-4H3 |
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| InChIKey | IMAOEPFLGXMIMM-UHFFFAOYSA-N |
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| XLogP | 14.92 |
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| TPSA | 71.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 857.07 |
| LogP ≤ 5 | 14.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile?
The IUPAC name of 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile (CID 163650747) is 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile is CCCCCc1ccc2c3ccccc3n(-c3cc(-c4cccc5c4C(=O)N(c4ccccc4-c4ccccc4)C5=O)c(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)cc3C#N)c2c1.
What is the InChIKey of 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile?
The InChIKey is IMAOEPFLGXMIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N4O2/c1-5-6-8-18-38-29-31-45-43-22-12-15-27-51(43)62(54(45)33-38)53-36-49(55(34-40(53)37-61)63-52-28-16-13-23-44(52)46-32-30-41(35-56(46)63)60(2,3)4)47-24-17-25-48-57(47)59(66)64(58(48)65)50-26-14-11-21-42(50)39-19-9-7-10-20-39/h7,9-17,19-36H,5-6,8,18H2,1-4H3.
What are the key properties of 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile?
5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile has a molecular weight of 857.07 g/mol, XLogP of 14.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butylcarbazol-9-yl)-4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]-2-(2-pentylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 163650747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).